[2-Hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl] 3-methylbut-2-enoate

Details

• Internal ID: 49312803-a4b4-4508-a2fd-71a893272317
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)phenyl] 3-methylbut-2-enoate
• InChI: InChI=1S/C20H28O3/c1-13(2)8-7-9-15(5)17-11-10-16(6)19(22)20(17)23-18(21)12-14(3)4/h8,10-12,15,22H,7,9H2,1-6H3
• InChI Key: KXYNGAVRBZWBMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.42
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8959	89.59%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8425	84.25%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7512	75.12%
P-glycoprotein inhibitior	-	0.7523	75.23%
P-glycoprotein substrate	-	0.7795	77.95%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	+	0.6409	64.09%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.8848	88.48%
CYP2C9 inhibition	+	0.5114	51.14%
CYP2C19 inhibition	+	0.5291	52.91%
CYP2D6 inhibition	-	0.7662	76.62%
CYP1A2 inhibition	+	0.6514	65.14%
CYP2C8 inhibition	-	0.8148	81.48%
CYP inhibitory promiscuity	-	0.5927	59.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6838	68.38%
Carcinogenicity (trinary)	Non-required	0.6190	61.90%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.8776	87.76%
Skin irritation	-	0.5801	58.01%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7409	74.09%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5849	58.49%
skin sensitisation	+	0.5775	57.75%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6043	60.43%
Acute Oral Toxicity (c)	III	0.8479	84.79%
Estrogen receptor binding	+	0.5660	56.60%
Androgen receptor binding	+	0.5378	53.78%
Thyroid receptor binding	+	0.6466	64.66%
Glucocorticoid receptor binding	+	0.6387	63.87%
Aromatase binding	+	0.5479	54.79%
PPAR gamma	+	0.7022	70.22%
Honey bee toxicity	-	0.9089	90.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9958	99.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.46%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.23%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.38%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.44%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.80%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.71%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.80%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.88%	97.21%

Plants that contains it

• Rutidosis murchisonii

Cross-Links

• PubChem: 162872289
• LOTUS: LTS0228009
• wikiData: Q105147592